1-[3-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-5,7-dihydropyrimido[4,5-d]pyrimidin-8-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one

C24H29Cl2N7O4 — CID 137491305

About 1-[3-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-5,7-dihydropyrimido[4,5-d]pyrimidin-8-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-5,7-dihydropyrimido[4,5-d]pyrimidin-8-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 137491305) has the molecular formula C24H29Cl2N7O4 and a molecular weight of 550.45 g/mol. Its IUPAC name is 1-[3-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-5,7-dihydropyrimido[4,5-d]pyrimidin-8-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-5,7-dihydropyrimido[4,5-d]pyrimidin-8-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 137491305
• Molecular Formula: C24H29Cl2N7O4
• Molecular Weight: 550.45 g/mol
• Exact Mass: 549.17
• IUPAC Name: 1-[3-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-5,7-dihydropyrimido[4,5-d]pyrimidin-8-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(N2CC(N3c4nc(NC)ncc4CN(c4c(Cl)c(OC)cc(OC)c4Cl)C3O)C2)C1
• InChI: InChI=1S/C24H29Cl2N7O4/c1-5-18(34)31-9-14(10-31)30-11-15(12-30)33-22-13(7-28-23(27-2)29-22)8-32(24(33)35)21-19(25)16(36-3)6-17(37-4)20(21)26/h5-7,14-15,24,35H,1,8-12H2,2-4H3,(H,27,28,29)
• InChIKey: SFUQXYSZEWDCCJ-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 106.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.45
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-5,7-dihydropyrimido[4,5-d]pyrimidin-8-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-5,7-dihydropyrimido[4,5-d]pyrimidin-8-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 137491305) is 1-[3-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-5,7-dihydropyrimido[4,5-d]pyrimidin-8-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-5,7-dihydropyrimido[4,5-d]pyrimidin-8-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-5,7-dihydropyrimido[4,5-d]pyrimidin-8-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CC(N3c4nc(NC)ncc4CN(c4c(Cl)c(OC)cc(OC)c4Cl)C3O)C2)C1.

What is the InChIKey of 1-[3-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-5,7-dihydropyrimido[4,5-d]pyrimidin-8-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is SFUQXYSZEWDCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N7O4/c1-5-18(34)31-9-14(10-31)30-11-15(12-30)33-22-13(7-28-23(27-2)29-22)8-32(24(33)35)21-19(25)16(36-3)6-17(37-4)20(21)26/h5-7,14-15,24,35H,1,8-12H2,2-4H3,(H,27,28,29).

What are the key properties of 1-[3-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-5,7-dihydropyrimido[4,5-d]pyrimidin-8-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one?

1-[3-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-5,7-dihydropyrimido[4,5-d]pyrimidin-8-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 550.45 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-5,7-dihydropyrimido[4,5-d]pyrimidin-8-yl]azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137491305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).